#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:51:43 +0100 (vie 25 de mar de 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006369
loop_
_publ_author_name
'Deschamps, Eliane'
'Deschamps, Bernard'
'Laure Dormieux, Jeanne'
'Ricard, Louis'
'Mézailles, Nicolas'
'Le Floch, Pascal'
_publ_section_title
;
 4,6-bis(supermesitylphosphanylidenemethyl)dibenzofuran. Synthesis,
 X-ray structure and reactivity towards group 11 metals.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              594
_journal_page_last               602
_journal_paper_doi               10.1039/b508678g
_journal_year                    2006
_chemical_formula_sum            'C50 H66 O P2'
_chemical_formula_weight         744.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.260(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.966(1)
_cell_length_b                   10.407(1)
_cell_length_c                   14.099(1)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     2260.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7551
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+0.1741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                5376
_reflns_number_total             5849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508678g.txt
_cod_data_source_block           furpacl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2 '
_cod_database_code               7006369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.40375(2) 0.21622(3) -0.38182(2) 0.02640(8) Uani 1 1 d . . .
O2 O -0.5000 -0.01241(12) -0.5000 0.0225(3) Uani 1 2 d S . .
C3 C -0.35125(8) 0.33481(13) -0.28680(9) 0.0233(2) Uani 1 1 d . . .
C4 C -0.26283(8) 0.37084(13) -0.27263(9) 0.0243(2) Uani 1 1 d . . .
C5 C -0.44360(8) -0.09234(12) -0.43535(9) 0.0231(2) Uani 1 1 d . . .
C6 C -0.22187(8) 0.43566(14) -0.18612(10) 0.0267(3) Uani 1 1 d . . .
H6 H -0.1619 0.4552 -0.1744 0.032 Uiso 1 1 calc R . .
C7 C -0.39798(8) 0.38168(13) -0.22078(9) 0.0245(2) Uani 1 1 d . . .
C8 C -0.46227(9) -0.22186(13) -0.45808(9) 0.0255(3) Uani 1 1 d . . .
C9 C -0.37652(8) -0.05054(14) -0.35536(9) 0.0260(3) Uani 1 1 d . . .
C10 C -0.26425(8) 0.47303(13) -0.11646(9) 0.0258(3) Uani 1 1 d . . .
C11 C -0.20930(9) 0.34858(15) -0.34843(10) 0.0303(3) Uani 1 1 d . . .
C12 C -0.35275(9) 0.44874(14) -0.13737(9) 0.0270(3) Uani 1 1 d . . .
H12 H -0.3838 0.4791 -0.0929 0.032 Uiso 1 1 calc R . .
C13 C -0.35887(9) 0.08225(14) -0.32461(10) 0.0271(3) Uani 1 1 d . . .
H13 H -0.3162 0.0947 -0.2641 0.033 Uiso 1 1 calc R . .
C14 C -0.49791(8) 0.36627(15) -0.23733(11) 0.0317(3) Uani 1 1 d . . .
C15 C -0.21488(10) 0.54509(15) -0.02347(10) 0.0325(3) Uani 1 1 d . . .
C16 C -0.34259(10) -0.27898(17) -0.32429(10) 0.0350(3) Uani 1 1 d . . .
H16 H -0.3061 -0.3423 -0.2858 0.042 Uiso 1 1 calc R . .
C17 C -0.27439(12) 0.5861(2) 0.04079(11) 0.0453(4) Uani 1 1 d . . .
H17A H -0.2405 0.6338 0.0980 0.068 Uiso 1 1 calc R . .
H17B H -0.2997 0.5096 0.0630 0.068 Uiso 1 1 calc R . .
H17C H -0.3210 0.6409 0.0024 0.068 Uiso 1 1 calc R . .
C18 C -0.41059(10) -0.31678(13) -0.40275(11) 0.0323(3) Uani 1 1 d . . .
H18 H -0.4215 -0.4051 -0.4182 0.039 Uiso 1 1 calc R . .
C19 C -0.54675(10) 0.41330(19) -0.33944(11) 0.0412(4) Uani 1 1 d . . .
H19A H -0.6094 0.4054 -0.3474 0.062 Uiso 1 1 calc R . .
H19B H -0.5301 0.3612 -0.3894 0.062 Uiso 1 1 calc R . .
H19C H -0.5321 0.5035 -0.3471 0.062 Uiso 1 1 calc R . .
C20 C -0.26379(11) 0.3647(2) -0.45445(11) 0.0490(5) Uani 1 1 d . . .
H20A H -0.2257 0.3633 -0.4988 0.074 Uiso 1 1 calc R . .
H20B H -0.2948 0.4469 -0.4612 0.074 Uiso 1 1 calc R . .
H20C H -0.3058 0.2943 -0.4714 0.074 Uiso 1 1 calc R . .
C21 C -0.32701(10) -0.15016(15) -0.30126(11) 0.0337(3) Uani 1 1 d . . .
H21 H -0.2805 -0.1284 -0.2461 0.040 Uiso 1 1 calc R . .
C22 C -0.14282(12) 0.4597(2) 0.03740(13) 0.0487(4) Uani 1 1 d . . .
H22A H -0.1018 0.4387 -0.0011 0.073 Uiso 1 1 calc R . .
H22B H -0.1681 0.3804 0.0550 0.073 Uiso 1 1 calc R . .
H22C H -0.1123 0.5053 0.0974 0.073 Uiso 1 1 calc R . .
C23 C -0.16617(12) 0.2168(2) -0.33640(14) 0.0527(4) Uani 1 1 d . . .
H23A H -0.1332 0.2048 -0.2678 0.079 Uiso 1 1 calc R . .
H23B H -0.1267 0.2108 -0.3790 0.079 Uiso 1 1 calc R . .
H23C H -0.2108 0.1500 -0.3547 0.079 Uiso 1 1 calc R . .
C24 C -0.53162(10) 0.4472(2) -0.16434(12) 0.0451(4) Uani 1 1 d . . .
H24A H -0.5129 0.5366 -0.1668 0.068 Uiso 1 1 calc R . .
H24B H -0.5083 0.4133 -0.0978 0.068 Uiso 1 1 calc R . .
H24C H -0.5952 0.4436 -0.1818 0.068 Uiso 1 1 calc R . .
C25 C -0.17502(13) 0.66767(17) -0.05345(12) 0.0460(4) Uani 1 1 d . . .
H25A H -0.1471 0.7172 0.0055 0.069 Uiso 1 1 calc R . .
H25B H -0.2208 0.7196 -0.0964 0.069 Uiso 1 1 calc R . .
H25C H -0.1318 0.6445 -0.0886 0.069 Uiso 1 1 calc R . .
C26 C -0.52275(10) 0.2268(2) -0.22224(14) 0.0474(4) Uani 1 1 d . . .
H26A H -0.5857 0.2208 -0.2321 0.071 Uiso 1 1 calc R . .
H26B H -0.4933 0.1993 -0.1553 0.071 Uiso 1 1 calc R . .
H26C H -0.5052 0.1712 -0.2697 0.071 Uiso 1 1 calc R . .
C27 C -0.13680(12) 0.4492(2) -0.33528(14) 0.0563(5) Uani 1 1 d . . .
H27A H -0.0939 0.4353 -0.2722 0.084 Uiso 1 1 calc R . .
H27B H -0.1617 0.5354 -0.3365 0.084 Uiso 1 1 calc R . .
H27C H -0.1085 0.4410 -0.3888 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 P1 C3 98.72(7) . . ?
C5 O2 C5 105.80(14) . 2_454 ?
C4 C3 C7 119.29(12) . . ?
C4 C3 P1 121.37(9) . . ?
C7 C3 P1 119.08(9) . . ?
C6 C4 C3 117.96(11) . . ?
C6 C4 C11 117.24(11) . . ?
C3 C4 C11 124.75(11) . . ?
O2 C5 C8 111.53(11) . . ?
O2 C5 C9 124.83(12) . . ?
C8 C5 C9 123.62(12) . . ?
C10 C6 C4 123.40(11) . . ?
C10 C6 H6 118.3 . . ?
C4 C6 H6 118.3 . . ?
C12 C7 C3 118.61(11) . . ?
C12 C7 C14 117.40(11) . . ?
C3 C7 C14 123.97(11) . . ?
C18 C8 C5 119.84(13) . . ?
C18 C8 C8 134.61(9) . 2_454 ?
C5 C8 C8 105.55(8) . 2_454 ?
C21 C9 C5 114.18(13) . . ?
C21 C9 C13 120.24(12) . . ?
C5 C9 C13 125.53(13) . . ?
C6 C10 C12 117.22(11) . . ?
C6 C10 C15 120.33(12) . . ?
C12 C10 C15 122.35(12) . . ?
C23 C11 C20 109.39(14) . . ?
C23 C11 C27 107.21(14) . . ?
C20 C11 C27 105.09(14) . . ?
C23 C11 C4 111.87(12) . . ?
C20 C11 C4 112.48(11) . . ?
C27 C11 C4 110.45(12) . . ?
C10 C12 C7 122.84(12) . . ?
C10 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C9 C13 P1 128.54(11) . . ?
C9 C13 H13 115.7 . . ?
P1 C13 H13 115.7 . . ?
C19 C14 C24 105.93(13) . . ?
C19 C14 C26 110.35(14) . . ?
C24 C14 C26 106.11(13) . . ?
C19 C14 C7 110.91(11) . . ?
C24 C14 C7 111.67(12) . . ?
C26 C14 C7 111.62(12) . . ?
C22 C15 C25 109.45(14) . . ?
C22 C15 C17 108.77(13) . . ?
C25 C15 C17 107.32(14) . . ?
C22 C15 C10 109.71(13) . . ?
C25 C15 C10 109.14(11) . . ?
C17 C15 C10 112.40(12) . . ?
C21 C16 C18 121.03(14) . . ?
C21 C16 H16 119.5 . . ?
C18 C16 H16 119.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C8 118.10(13) . . ?
C16 C18 H18 120.9 . . ?
C8 C18 H18 120.9 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 C9 123.17(14) . . ?
C16 C21 H21 118.4 . . ?
C9 C21 H21 118.4 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C26 H26A 109.5 . . ?
C14 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C14 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 H27A 109.5 . . ?
C11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.6745(15) . ?
P1 C3 1.8519(13) . ?
O2 C5 1.3789(14) . ?
O2 C5 1.3790(14) 2_454 ?
C3 C4 1.4230(17) . ?
C3 C7 1.4236(17) . ?
C4 C6 1.3967(18) . ?
C4 C11 1.5514(17) . ?
C5 C8 1.3993(19) . ?
C5 C9 1.4045(18) . ?
C6 C10 1.3868(18) . ?
C6 H6 0.9500 . ?
C7 C12 1.3944(18) . ?
C7 C14 1.5588(17) . ?
C8 C18 1.3879(19) . ?
C8 C8 1.449(3) 2_454 ?
C9 C21 1.4015(19) . ?
C9 C13 1.454(2) . ?
C10 C12 1.3886(18) . ?
C10 C15 1.5357(18) . ?
C11 C23 1.524(2) . ?
C11 C20 1.528(2) . ?
C11 C27 1.535(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.526(2) . ?
C14 C24 1.533(2) . ?
C14 C26 1.534(2) . ?
C15 C22 1.526(2) . ?
C15 C25 1.534(2) . ?
C15 C17 1.536(2) . ?
C16 C21 1.386(2) . ?
C16 C18 1.387(2) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
